1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride

C12H15BrClNO2 — CID 90483081

IUPAC1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride
SMILESC#CCOc1cc(Br)c(CNC)cc1OC.Cl
InChIInChI=1S/C12H14BrNO2.ClH/c1-4-5-16-12-7-10(13)9(8-14-2)6-11(12)15-3;/h1,6-7,14H,5,8H2,2-3H3;1H
InChIKeyJYIXHKCWZHRWOY-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.61
Rot. Bonds5

About 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride

1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride (PubChem CID 90483081) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride
PubChem CID90483081
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride
SMILESC#CCOc1cc(Br)c(CNC)cc1OC.Cl
InChIInChI=1S/C12H14BrNO2.ClH/c1-4-5-16-12-7-10(13)9(8-14-2)6-11(12)15-3;/h1,6-7,14H,5,8H2,2-3H3;1H
InChIKeyJYIXHKCWZHRWOY-UHFFFAOYSA-N
XLogP2.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
N-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methyl]-2-phenylethanamine
CID 2982485
1-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxyethoxy)methanamine
CID 82710693
1-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-methylmethanamine
CID 66533821
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
(5E)-5-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylimidazolidine-2,4-dione
CID 126195999
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]benzonitrile
CID 43425459
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride (CID 90483081) is 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride is C#CCOc1cc(Br)c(CNC)cc1OC.Cl.
What is the InChIKey of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride?
The InChIKey is JYIXHKCWZHRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2.ClH/c1-4-5-16-12-7-10(13)9(8-14-2)6-11(12)15-3;/h1,6-7,14H,5,8H2,2-3H3;1H.
What are the key properties of 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride?
1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride has a molecular weight of 320.61 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 90483081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).